N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 359594
• 分子式: C23H22ClN3O4S
• 平均质量: 471.95648
• 单一同位素质量: 471.10195488
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C23H22ClN3O4S/c1-29-19-5-3-4-6-20(19)30-13-21(28)26-12-16-10-15-9-14(11-17(24)22(15)31-16)18-7-8-25-23(27-18)32-2/h3-9,11,16H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: UWHSTONPMFKULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.042263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3165655
• LogD (pH = 7.4): 4.3169327
• Log P: 4.3169384
• 摩尔折射率: 124.2581 cm^3
• 极化性: 49.448742 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6